Information card for entry 4116694

Structure parameters

• Formula: C76 H64 Cl6 Cu Fe2 I P4 Ru
• Calculated formula: C76 H64 Cl6 Cu Fe2 I P4 Ru
• SMILES: [Ru]123([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C1[Cu]2(I)(C=1[c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[cH]4[cH]1[cH]8[cH]9[cH]%104)C(=C32)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Effect of Ancillary Ligands on Ru(II) on Electronic Delocalization in Ruthenium(II) Bisferrocenylacetylide Complexes
• Authors of publication: Yongbao Zhu; Olivier Clot; Michael O. Wolf; Glenn P. A. Yap
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 1812 - 1821
• a: 17.7522 ± 0.0006 Å
• b: 17.3529 ± 0.0005 Å
• c: 23.8798 ± 0.0007 Å
• α: 90°
• β: 92.221 ± 0.001°
• γ: 90°
• Cell volume: 7350.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections: 0.1325
• Weighted residual factors for significantly intense reflections: 0.1249
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No